wf_collect=.true. : write the wfc to the XML directory in portable format
wf_collect=.false. : do not write wfcs to the XML directory, leave as is
All codes that read the xml data file should be able to automatically do
what is needed in both cases (no warranty but I want to go home now!)
The defaults is still .false. - not implemented for CP (but it is easy to do)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2966 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
because there was a parallel subroutine (containing barrier)
called in a IF( ionode ) section. Please be careful inside
processor specific section!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2954 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
LDA+U yields normalized values for projections even if the
atomic wavefunctions are not correctly normalized (Matteo C)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2942 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
atomic labels and also to print out *.pos file as XYZ
The option is off by default, but can be enabled with nice_output_files=.true.
in print_out.f90 source.
Kostya
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2919 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
- the logic of the combined index for US PP is now the same everywhere
(i.e in PW, CP, and in the pseudopotential format):
do iv=1,N
do jv=iv,N
ijv=jv*(jv-1)/2+iv
(in PW the indices are called nb, mb). In order to get ijv from (iv,jv):
if (iv > jv) then
ijv=iv*(iv-1)/2+jv
else
ijv=jv*(jv-1)/2+iv
end if
- the above change also fixes a serious bug affecting Vanderbilt US PP
in UPF format (only half of the qfcoef array was present, but not the
good half)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2916 c92efa57-630b-4861-b058-cf58834340f0
giannozz