all files open by seqopn.f90 and diropn.f90 in the TMP_DIR have the
general form "prefix"."extension" where extension is the only part of
the filename passed as an argument. This should avoid conflicts between
different jobs running at the same time and sharing the same TMP_DIR
(provided they have different prefixes ...)
All examples (from 1 to 26) give the same output as before on my pc.
Please let me know if you notice unexpected behaviours.
stefano
PS: example26 apparently does nothing (even giving the command run_example 7)..
As it uses cp.x which does not use seqopn/diropn routines this behaviour
cannot be due to the present changes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1963 c92efa57-630b-4861-b058-cf58834340f0
that can combine two pseudopotentials in UPF format to
produce a third one (in the same format) for the virtual
atom Vvirt = x * V1 + (1-x) V2 . For the time being it
has only limited functionality as the two pseudos need
to be defined on the same radial grid. (SdG)
- a new utility initial_state.x has been added to PP that
can computed the core level shift in the initial state
approximation... in practice the first order derivative of
the total energy with respect to DeltaV=V(excited)-V(GS).
It is the analogue (via Janak theorem) of the core eigenvalue
in the pseudopotential framework where the core electrons
do not exist.
In the present status it require both V(excited) and V(GS)
to be defined in the preceeding SCF calculation. (SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
PP : added the possibility to plot the magnetization in the
noncolinear case (ADC)
PWNC : clean up. openfil, restart, punch, read_conf_from_file,
write_conf_to_file, restart_in_electrons, merged
with those in PW. (ADC)
io_base : noncolin, lspinorb saved in restart file.(ADC)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
giannozz