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
Compilation for VIB fixed.
This is the N-th and last time I fix a problem introduced by somebody
else in VIB/: next time I will disable its testing and leave it rot.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3567 c92efa57-630b-4861-b058-cf58834340f0
> ifcmods.sh cvs2cl.pl ChangeLog ChangeLog.html \
They appear not to present in the repository and
"make tar" command crashes not finding them.
Actually ifcmods.sh, cvs2cl.pl, cvs2html.pl do exist in the repository but
are not checked out unless explicitely updated ...
Does any one know why ?
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3545 c92efa57-630b-4861-b058-cf58834340f0
Minor configure problem: do not load lapack if acml is present
on AMD with pgf90 compiler
Documentation update
Makefile: save cvs2cl.pl script
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3515 c92efa57-630b-4861-b058-cf58834340f0
make.depend are now in the CVS and shouldn't be updated unless
needed. Configure no longer runs makedeps.sh. Type 'make depend'
to regenerate dependencies.
Remove all */make.depend files before updating!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3409 c92efa57-630b-4861-b058-cf58834340f0
- configure updated for mkl v. 8.1
- added some explanation of the meaning of all variables to the
template make.sys.in
- configure.old and related documentation removed;
a short section in README.install explains what to do
- the (obsolete) case of ifc v.6 and earlier extracted from
configure and configure.old and confined in a single script
(ifcmods.sh)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3280 c92efa57-630b-4861-b058-cf58834340f0
the approximated TF+vW scheme added.
One new subdirectory, VdW, and one new example, example34.
Contributed by V.H. Nguyen.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2994 c92efa57-630b-4861-b058-cf58834340f0
obm