This version rotates the pattern to the one of the final q-point, instead of recomputing, which works around oddities of set_irr and company subroutines (i.e. using global variables, calling mp_bcast..)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13441 c92efa57-630b-4861-b058-cf58834340f0
of cases, there is no difference and it's just aesthetic, but in some cases
a tiny error may have been corrected - please verify
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13316 c92efa57-630b-4861-b058-cf58834340f0
allocatable arrays in derived-type structures are obsolete, and moreover,
there is some new code that wouldn't compile
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11514 c92efa57-630b-4861-b058-cf58834340f0
f_mkdir replaced with a more explicit f_mkdir_safe, f_mkdir is now a direct wrapper of the POSIX function.
f_mkdir_safe now checks if a directory exists and is writable before creating it, it will only return error if at the end the directory is not writable
Possible causes: file exists but is not a directory; exists and is a directory, but not owned by the user; broken filesystem; perverted umask
check_tempdir does not change directly, but it benefits from the changes in f_mkdir_safe
parallel_mkdir replaced with check_tempdir where it was necessary
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10052 c92efa57-630b-4861-b058-cf58834340f0
(I have nothing against putting it in the module but it has to be done
everywhere and in a consistent way) and other obscure errors due to a
variable not found in CONTAIN'ed routines
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9859 c92efa57-630b-4861-b058-cf58834340f0
all the place where dfile_name is called:
dfile_star
io_pattern
solve_linter
dynmatrix
It is necessary to modify
dynmatrix and phonon.f90 in such a way that an integer variable iq is passed
to the routine:
call dynmatrix(iq)
In the case ldisp=.true. and electro_phonon='Wannier' iq is
the index of the phonon momenta in the reduced Brillouin zone
(1,...,nqs).
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9055 c92efa57-630b-4861-b058-cf58834340f0
dfile_autoname.f90 generates automatically a name suitable for storing something dependent on a q vectors from a regular grid in reciprocal space. It also keeps track of the name and allows you to look for the file corresponding to a certain q. A few improvements are necessary for full compatibility with the new wannier-elph code, these will come next.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8626 c92efa57-630b-4861-b058-cf58834340f0
Paolo Giannozzi