routines that find the symmetry of a system, are in module symm_base;
module symme contains only routines for symmetrization of the various
quantities.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6403 c92efa57-630b-4861-b058-cf58834340f0
thing, IMHO) that are not resoved unless already referenced in the main
objects (this is why I made some changes to sopurces as well). Obsolete
routines removed (lambda.f90 is maybe also obsolete)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6396 c92efa57-630b-4861-b058-cf58834340f0
modules is provided by the Makefile in each subdirectory, rather than
by make.sys. No big advantage but neater solution than before
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5737 c92efa57-630b-4861-b058-cf58834340f0
Modules/error_handler.f90 . Not really an elegant solution, since
the module in error_handler is never used and subroutine "errore"
is not in the module, but better than it used to be. All makefiles
and make.depend updated (fixes yesterday's linking error as well).
Minor changes here and there as well.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4591 c92efa57-630b-4861-b058-cf58834340f0
like in it was in reduce sub of PW. This is to avoid large temporary
array allocations in module mp.f90 (mp.f90 calls subs in mp_base.f90).
On the other hands mp.f90 provide the general interfaces for different
kind of data and data size checking.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4441 c92efa57-630b-4861-b058-cf58834340f0
LD used instead of MPIF90 in Makefiles for loading. Since LD is used
anyway in iotk, it makes sense to use it. In some cases it may be
useful to have distinct options for compiling and for loading.
Minor cleanup in some routines
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3976 c92efa57-630b-4861-b058-cf58834340f0
(courtesy of CS)
2) phonon-related auxiliary codes moved from pwtools/ to PH/
I think it is a more appropriate place; moreover the D(q)=>D(r) step
(q2r) might be called at the end of the phonon dispersion calculation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3970 c92efa57-630b-4861-b058-cf58834340f0
libcp.a respectively), used to load the executables. This removes
the need to specify all needed objects in many different makefiles.
Works with 95, ifort, xlf. Please let me know if there are problems
with more exotic or lousy compilers.
A few minor things fixed as well.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3428 c92efa57-630b-4861-b058-cf58834340f0
A file containing information on the q-point grid is written by ph.x
and read by q2r.x, thus making the process less clumsy
The phonon code does not restart automatically any longer unless instructed
to do so by setting input variable "recover"
Misc cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2039 c92efa57-630b-4861-b058-cf58834340f0
(to be tested). Makefile and ChangeLog cleanup
Per favore scrivete qualcosa nel ChangeLog quando fate qualcosa
e verificate che tutto compile quando aggiungete roba - PG
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1413 c92efa57-630b-4861-b058-cf58834340f0
PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new)
CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged
invmat moved to flib/ and merged with invmat3 of CP/FPMD,
rndm and ylmr2 moved to flib/ in rranf.f90
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and linked by all codes.
Now in case of severe error, errore writes its message also to the file 'CRASH'
that is closed before aborting, this to avoid information loss in those
systems that do not flush open streams, when the code is stopped through
a call to MPI_ABORT
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@750 c92efa57-630b-4861-b058-cf58834340f0
dalcorso