flag reporting whether only half G-vector sphere is present (not
actually used in q-e but it may be useful for other codes). make.depend
updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4819 c92efa57-630b-4861-b058-cf58834340f0
with a different number of spin-up and spin down states, plus other
minor problems (courtesy of Anfdrea Ferretti). Minor updates to make.sys
and to samples. Removed obsolete file INPUT.HOWTO: not sure how obsolete
it was, but in any event that information should be put on the wiki
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4783 c92efa57-630b-4861-b058-cf58834340f0
version number added to the file, so that we have a way to deal with
incompatible changes in the future; miscellaneous tags put into a
CONTROL files; field IONS made uniform with the rest of the file;
rationalization of the names of tag STARTING_MAG (now MAGNETIZATION_INIT),
uniform tag structure (as for IONS above). Some of these changes are
incompatible with the previous format, but it will still possible to
read files from previous versions, though. Only third-party software
reading the qexml format may be affected, but it is unlikely that there
is any (in addition to those by AF)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4774 c92efa57-630b-4861-b058-cf58834340f0
lambda matrixes on a square mesh PxP of processors.
The number of processors used in the run not necessarily should be equal
to a perfect square PxP, the code, in distributing lambda,
try to use an optimal (for performances) square PxP less or equal than the
number of procs used.
- the size (Np=PxP) of the processor mesh to be used in distributing lambda
and ortho, can be suggested using the namelist keyword
ortho_para = Np
in the electrons namelist
- the distribution of lambda matrixes is required to save
memory in run with an high number of bands.
In a system with 2800 bands, the memory saved is about 200Mbyte
per proc/core if a sufficient number of proc ( some hundreds )
is used.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3643 c92efa57-630b-4861-b058-cf58834340f0
- Incoherences between gk-vectors and wfc-component eliminated,
now collected wfc components are stored in the same order
of gk-vectors. This will also save disk space.
- Some TAGS in data-file changed.
WARNING THE NEW LAYOUT IS NOT BACKWARD COMPATIBLE!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3467 c92efa57-630b-4861-b058-cf58834340f0
- enhanced restart procedure, with disk_io='high'
more stuff is saved to restart dir, this is required
for post-processing and pw.x codes.
- wave functions are read following the iotk link, without
explicitly open the file, this increases the possibility
for interoperability and backward compatibility.
- added input parameter saverho (to control the saving of charge density),
disk_io has a more general meaning
- merging of the subroutine that computes dekin stress component
- atomic wave function occupations factors ( "oc" ) now
are copied to internal "atom" module.
- various cleanups
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3322 c92efa57-630b-4861-b058-cf58834340f0
Now wave functions array have only 2 indices everywhere, the first
for the plane waves, and the second for the electronic states.
When a spin calculation is performed the "spin up" states
are stored in the first "nupdwn(1)" columns of the wave functions
array, and the "spin down" states are stored in the second "nupdwn(2)"
columns of the same array.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3274 c92efa57-630b-4861-b058-cf58834340f0
CP can now restart from PW , and PW (at gamma) can restart from CP.
In CP the following control keyword should be specified:
disk_io = 'high'
to save the charge density
In PW the following control keyword should be specified:
restart_mode='restart',
wf_collect = .true.
to save wfc
- an example will follow
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3270 c92efa57-630b-4861-b058-cf58834340f0
- blue gene fix (suggested by C. Bekas)
- CP postprocessing documentation
- small changes to restart file to allow CP restart from
PW run (at gamma).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3149 c92efa57-630b-4861-b058-cf58834340f0
- PW: do not try to remove the entire prefix.save directory, it doesn't work
for many compilers. Remove the prefix.save/data-file.xml file instead when
starting a calculation from_scratch to prevent restarting from inconsistent
data. Notice that the original content of the prefix.save directory is
destroyed (except for the charge density) in the case of a non-scf or band
calculation as well.
- PW+CP : write rho in binary format; in the LSDA case write rhoup+rhodw in
one file and rhoup-rhodw in 'polarization' file (or should it be called
'magnetization' like in the noncolinear case?). Beware: you cannot read
LSDA files produced by early versions.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3065 c92efa57-630b-4861-b058-cf58834340f0
- further changes to support image parallelization in CP
- bug fix in XML save file for wave functions / charge density / pools .
In siple case and combinations of procs and polls now it seem to work.
More testing is required
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2963 c92efa57-630b-4861-b058-cf58834340f0
The new resart doesn't work yet with parallelization on k-points because of
some errors (still to be fixed) in the way the wavefunctions are written and
read. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2959 c92efa57-630b-4861-b058-cf58834340f0
directory in file "print_counter.xml" when something is printed out to
a file like $prefix.evp.
If, for example, iprint=10, isave=100, and the job is killed at step 150
(via OS or $prefix.EXIT), then the next printout to file $prefix.evp will
happen on step 160, and not 110 as before. This way file $prefix.evp is
fully continuous without duplications, which is useful for MD trajectories.
Kostya
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2952 c92efa57-630b-4861-b058-cf58834340f0
first step needed to parallelize neb over images also for CP.
Next we need to add the right communicator to all communications
- subroutine reduce substituted everywhere with mp_sum
- mp_sum for array with 4dims added in mp.f90
- workaround for xlf compiler, it has problems compiling file with
initialization of large array in the definition line,
see Modules/input_parameters.f90 , initialization moved to
Modules/read_cards.f90 .
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2946 c92efa57-630b-4861-b058-cf58834340f0
into files like *.pos and *.evp whenever the job is killed ungracefully (not
completed yet ...)
Kostya with C.S. help
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2943 c92efa57-630b-4861-b058-cf58834340f0
density file is not written (perhaps the default could be reverted)
2) added an option ion_velocities='change_step'. Here one restarts from
a file with CG while changing the timestep. The old timestep should be supplied
in tolp. The main goal is to make the [t-1] ion positions to be proportionally
smaller. This way one can go through CP->CG->CP sequence while changing the
timestep and keeping all the ionic and Nose positions & velocities fully
consistent as to keep previous equilibration. Perhaps variable cell variables
should also be rescaled in the same way.
Option 2) is somewhat ugly in how things are specified, but practically useful
if one does not want to re-equilibrate with the time step change.
I could not extract the timestep value from the restart file, is it not
being written?
Kostya
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2930 c92efa57-630b-4861-b058-cf58834340f0
the earlier RESTARTXX name for the directory.
Also, added a logical parameter "write_charge_density" to cp_restart.f90
Setting it to "false" gets rid of the "charge-density.xml" file. Perhaps,
this could become an input parameter at some point.
As a side comment, running never ending CP dynamics is a bit different
from PW calculations which will finish at some point. Thus saving as little
stuff as possible is highly desirable (with options to save more).
Kostya
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2918 c92efa57-630b-4861-b058-cf58834340f0
(he claims it is more tested); documentation updated (sort of)
- routines find_free_unit, delete_if_present, moved from 'parser'
to 'io_files' (it is a more natural place)
- routines int_to_char moved from 'parser' to flib/ (it is quite
unrelated with the rest of the module)
- routine trimcheck moved from flib/ to 'io_files' (more natural place)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2753 c92efa57-630b-4861-b058-cf58834340f0
- Many ortho auxiliary functions (tauset, rhoset, sigset, calphi, updatc)
are now in common between FPMD/CP, and moved to module ortho_base.f90
- In FPMD, three index vectors, related to real space like charge and potential
have been substituted with single index vector like in CP, for compatibility
and efficiency.
- Bug fix in pwtools/matdyn.f90 a logical variable was used in place of a
character variable
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2694 c92efa57-630b-4861-b058-cf58834340f0
ccavazzoni