error (it returns zero, an error code and message)
New wrapper routine "latgen" behaves exactly like the old "latgen"
scan_ibrav modified
added copyright note to powell
ibrav even if it was set to 0 and lattice defined by at vectors. It wasn't
such a great idea: may break the phonon code, produces a different output
for scf and non-scf runs, does not account for the unlikely but not impossible
case of rotatted cell. This commit reverts to the previous behaviour, while
still allowing to guess an ibrav if desired.
subroutine and closer to routine "latgen" performing the opposite operation.
NOTE: postprocessing codes that use ibrav and celldm, shouldn't!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13555 c92efa57-630b-4861-b058-cf58834340f0
- error message in latgen also for negative ibrav
- double grid warning for NCPP only if no core charge (Hyungjun Lee)
- PGI problem with new xml format: do not pass unallocated arrays
- more updates to (still unfinished) cp_restart_new
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13459 c92efa57-630b-4861-b058-cf58834340f0
moment to get rid of flib/, whose usefulness is far from obvious. The content
of flib/ is now in Modules/. Many makefiles updated and little more.
Packages using QE routines should just remove links to flib/flib.a.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12072 c92efa57-630b-4861-b058-cf58834340f0
Lorenzo Paulatto (naquite)