environment variable, or to './' (as before) if this is not set
- pseudo_dir is set by default to the value of $ESPRESSO_PSEDIR,
to $HOME/espresso/pseudo/ otherwise
- documentation updated to reflect the new defaults
Note that the 'capture' of $HOME/pw/pseudo using a call to 'getenv'
was already present in pwscf but it was not working (pseudo_dir was
overwritten) so nothing susceptible to create new problems was added.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3309 c92efa57-630b-4861-b058-cf58834340f0
to subroutines that will be taken out from the modules.
This will eliminate dependencies and speed-up the compilation
TO DEVELOPERS: to take out subroutines from modules
follow the example used for bessel2 and bessel3
(bessel.f90 file)
- subroutine bessel1 removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3299 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
try to do such a conversion whenever you see such cases since they often cause
bizzare problems that are hard to pinpoint.
Kostya
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3127 c92efa57-630b-4861-b058-cf58834340f0
- to avoid possible hang when print_clock('fftb') is called
added a dummy call to start_clock and stop_clock to all proc.
in parallel case.
- default nomore for system relaxation increased in NEB calculation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3097 c92efa57-630b-4861-b058-cf58834340f0
- BGL porting of CP almost complete. New command
line argument "-ntask_groups" to specify the
number of task group used in parallelization.
to generate an executable with BGL extensions,
in the file make.sys the macro __BGL should
be specified.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3069 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
This allowes for the possibility of setting constraints that are not collective
variables. Example and documentation updated.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3059 c92efa57-630b-4861-b058-cf58834340f0
giannozz