(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
- core charge, same module between CPV and FPMD
- Makefile: added dependency between "mods" and "libiotk"
- Makefile: fix for dependencies in PH and Gamma when __NEWPUNCH is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1995 c92efa57-630b-4861-b058-cf58834340f0
giannozz