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
Initialized some uninitialized variables that are written in the UPF file.
A bug fix: the list of the wavefunctions was not written correctly by
pseudo_header.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4941 c92efa57-630b-4861-b058-cf58834340f0
potential instead of a pseudopotential. May or may not work! only for pw.x
and only for people knowing what they are doing. It requires the generation
of a fake UPF pseudo containing a radial grid, atomic wavefunctions, little
else, using the modified version of ld1.x (option "write_coulomb=.true.").
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4374 c92efa57-630b-4861-b058-cf58834340f0
each configuration. Allows to make simultaneously spin-polarized and
spin-unpolarized tests.
frozen_core. If true the code make frozen-core transferability tests.
In the all-electron calculation the core wavefunctions of the first configuration are kept fixed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4190 c92efa57-630b-4861-b058-cf58834340f0
The all-electron and pseudo wavefunctions used to generate
the local pseudopotential are written on file.
Reintroduced the possibility to write the pseudopotential after a test.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4030 c92efa57-630b-4861-b058-cf58834340f0
(No real parallelism implemented, so only one processor should be used.
More processors will not harm, but they do all the same calculation).
Changes:
mpi initialized and closed.
only ionode writes the output files.
input variables are read by ionode and broadcasted.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3983 c92efa57-630b-4861-b058-cf58834340f0
giannozz