number "ntyp" of species, not up to the maximum "npsx"; pseudopotentials
should be deallocated if already allocated when read, or otherwise the
pwcond code will stop complaining that "array is already allocated" (not
all compilers complain, though).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4322 c92efa57-630b-4861-b058-cf58834340f0
with the separate files describing the leads and the scattering region (more accurate
description of the complex bands of the leads) as well as with the unique file
containing the scattering region + the leads. Added an option allowing to save on
a text file (machine independent) the data needed for PWCOND run.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1590 c92efa57-630b-4861-b058-cf58834340f0
fully relativistic PPs with spin-orbit. Initial
implementation (still quite experimental).
Several improvements to the pwcond code. Now much faster.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1407 c92efa57-630b-4861-b058-cf58834340f0
Note that lqx => lmaxq for consistency with other names
(those ending in x are static dimensioning)
Beware unexpected side effects (PG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@933 c92efa57-630b-4861-b058-cf58834340f0
new module uspp_param, shared between PW and CP (in file Modules/uspp.f90)
The flag newpseudo is no longer used to decide whether states with oc=0 are
bound or not: for those states, and only for the old RRKJ format, oc is set
to a negative value, and this signals that they are not bound. Not elegant
but simpler than it used to be. The converter to UPF format did not include
those states anyway. Beware unexpected side effects!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@914 c92efa57-630b-4861-b058-cf58834340f0
giannozz