moved into file Modules/io_files.f90 but not inside module io_files. A better
place is in flib/ in my opinion. Removed dependency of CP upon PW. Lots of
changes but ne substantial or dangerous change.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6835 c92efa57-630b-4861-b058-cf58834340f0
in order to avoid problem.
It would be better to merge the two similar modules,
and move them into Modules directory.
- Added the possibility to save wave functions as separate
files (one per task) like in PW.
This is required by very large simulations were the
wave functions collect process could take sever minutes.
- Since CP now uses "diropen" and "davcio", CP depends
from PW, in other words compilation of CP implies
compilation of PW
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6819 c92efa57-630b-4861-b058-cf58834340f0
directory INSTALLDIR with "qe_" prepended. This is somthing that was
asked some time ago by people ointerested in packaging QE for linux
distributions
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6597 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
add plugins dir (and related modif to Makefile) for "external applications"
add released wannier90 (from www.wannier90.org) in plugins
small modif exx example
small bug fixed in nscf calc save_in_cbands for compilation with -DEXX
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5927 c92efa57-630b-4861-b058-cf58834340f0
the possibility to the users to skip compilation of blas/lapack
when using external blas/lapack lib.
For the time being the value for FLIB_TARGETS is set to "all"
by default. Then, to skip compilation of blas/lapack, one has to change
make.sys setting: FLIB_TARGET=flib_only
In the future this can be set automatically by configure when
"--with-blas-and-lapack" is specified .
thanks to Harald Klimach of HLRS/stuttgard
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5736 c92efa57-630b-4861-b058-cf58834340f0
Use "make tar-gui" to create the corresponding PWgui-VERSION tar file.
- also discarding *~ (i.e. emacs backup files) from being added to tar file
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5303 c92efa57-630b-4861-b058-cf58834340f0
Added dependencies of xspectra on GIPAW in make.sys.in in variable
"MODFLAGS".
Added XSpectra dependencies in makedeps.sh
Added options and message in Makefile.
Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5009 c92efa57-630b-4861-b058-cf58834340f0
name (remember tha some machines like Mac OSX have case-insensitive file
systems! ee == EE) b) some linkers require an explicit presence of all
modules in the list of files to be linked
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5001 c92efa57-630b-4861-b058-cf58834340f0
(1) Makefile in the Q-E root directory has new "make w90" option
(2) New "W90" directory and all subdirectories and files therein
(3) PP/pw2wannier90.f90 has been updated for compatibility with Q-E4.0
(4) Modules/wannier.f90 has been updated
(5) flib/lapack_atlas.f -- additional routines added (needed by W90)
(6) flib/blas.f -- additional routines added (needed by W90)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4903 c92efa57-630b-4861-b058-cf58834340f0
configure: fixed case --disable-parallel that wasn't finding MKL,
removed some obsolete stuff (courtesy of Andrea Ferretti)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4023 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
the starting wavefunctions from the atomic ones for a single k-point
without reading or writing anything is now available.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3652 c92efa57-630b-4861-b058-cf58834340f0
degironc